5-[1-(4-acetylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 363998
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C25H27N3O4/c1-17(29)19-7-9-20(10-8-19)22(30)28-15-12-21(13-16-28)25(23(31)26-24(32)27-25)14-11-18-5-3-2-4-6-18/h2-10,21H,11-16H2,1H3,(H2,26,27,31,32)
• InChIKey: RLUSOUKSTFGHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-acetylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(4-acetylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-acetylbenzoyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.172545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4215107
• LogD (pH = 7.4): 2.4207957
• Log P: 2.42152
• 摩尔折射率: 120.3383 cm^3
• 极化性: 45.877697 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -5.87
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6